3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol

C26H33NO — CID 73356767

IUPAC3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
SMILESOc1cccc([C@]23CCN(CCc4ccccc4)[C@H](C2)[C@H]2CCCC[C@@H]2C3)c1
InChIInChI=1S/C26H33NO/c28-23-11-6-10-22(17-23)26-14-16-27(15-13-20-7-2-1-3-8-20)25(19-26)24-12-5-4-9-21(24)18-26/h1-3,6-8,10-11,17,21,24-25,28H,4-5,9,12-16,18-19H2/t21-,24+,25-,26+/m1/s1
InChIKeyYXPACWDGDILFNQ-DMKHAHDWSA-N
MW375.56 g/mol
LogP5.55
Rot. Bonds4

About 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol

3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol (PubChem CID 73356767) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol.

Molecular Properties

Compound Name3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
PubChem CID73356767
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC Name3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol
SMILESOc1cccc([C@]23CCN(CCc4ccccc4)[C@H](C2)[C@H]2CCCC[C@@H]2C3)c1
InChIInChI=1S/C26H33NO/c28-23-11-6-10-22(17-23)26-14-16-27(15-13-20-7-2-1-3-8-20)25(19-26)24-12-5-4-9-21(24)18-26/h1-3,6-8,10-11,17,21,24-25,28H,4-5,9,12-16,18-19H2/t21-,24+,25-,26+/m1/s1
InChIKeyYXPACWDGDILFNQ-DMKHAHDWSA-N
XLogP5.55
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol?
The IUPAC name of 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol (CID 73356767) is 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol.
What is the SMILES notation for 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol?
The canonical SMILES for 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol is Oc1cccc([C@]23CCN(CCc4ccccc4)[C@H](C2)[C@H]2CCCC[C@@H]2C3)c1.
What is the InChIKey of 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol?
The InChIKey is YXPACWDGDILFNQ-DMKHAHDWSA-N. The full InChI is InChI=1S/C26H33NO/c28-23-11-6-10-22(17-23)26-14-16-27(15-13-20-7-2-1-3-8-20)25(19-26)24-12-5-4-9-21(24)18-26/h1-3,6-8,10-11,17,21,24-25,28H,4-5,9,12-16,18-19H2/t21-,24+,25-,26+/m1/s1.
What are the key properties of 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol?
3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol has a molecular weight of 375.56 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,7R,9R)-12-(2-phenylethyl)-12-azatricyclo[7.3.1.02,7]tridecan-9-yl]phenol is sourced from PubChem (CID 73356767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).